Information card for entry 4000490

Structure parameters

• Formula: C39 H56 N2 O9 S2
• Calculated formula: C39 H42 N2 O9 S2
• SMILES: COc1cc(C)c(c(c1NS(C[C@]12CC[C@@H](C2(C)C)CC1=O)(=O)=O)C)c1c(C)cc(c(c1C)NS(C[C@]12CC[C@@H](C2(C)C)CC1=O)(=O)=O)OC.CO
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 15.267 ± 0.003 Å
• b: 8.7932 ± 0.0015 Å
• c: 16.438 ± 0.003 Å
• α: 90°
• β: 114.405 ± 0.003°
• γ: 90°
• Cell volume: 2009.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No